Infrared spectroscopy of [XFeC24H12]+ (X = C5H5, C5(CH3)5) complexes in the gas phase: experimental and computational studies of astrophysical interest

The Journal of Physical Chemistry. a
Aude SimonJos Oomens

Abstract

We report the first experimental mid-infrared (700-1600 cm (-1)) multiple-photon dissociation (IRMPD) spectra of [XFeC 24H 12] (+) (X = C 5H 5 or Cp, C 5(CH 3) 5 or Cp*) complexes in the gas phase obtained using the free electron laser for infrared experiments. The experimental results are complemented with theoretical infrared (IR) absorption spectra calculated with methods based on density functional theory. The isomers in which the XFe unit is coordinated to an outer ring of C 24H 12 (+) (Out isomers) were calculated to be the most stable ones. From the comparison between the experimental and calculated spectra, we could derive that, (i) for [CpFeC 24H 12] (+) complexes, the (1)A Out isomer appears to be the best candidate to be formed in the experiment but the presence of the (1)A In higher energy isomer in minor abundance is also plausible; and (ii) for [Cp*FeC 24H 12] (+) complexes, the three calculated Out isomers of similar energy are likely to be present simultaneously, in qualitative agreement with the observed dissociation patterns. This study also emphasizes the threshold effect in the IRMPD spectrum below which IR bands cannot be observed and evidence strong mode coupling effects in the [XFeC 24H 12] (+) species. T...Continue Reading

References

Sep 7, 2001·The Astrophysical Journal·L J AllamandolaS A Sandford
Feb 21, 2007·Journal of the American Chemical Society·Aude SimonTerrance B McMahon
May 2, 2007·Mass Spectrometry Reviews·Luke MacAleese, Philippe Maître
Nov 8, 2007·Journal of the American Chemical Society·Robert C DunbarJos Oomens

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Citations

Sep 21, 2016·The Journal of Physical Chemistry. a·Juehan GaoJos Oomens
Sep 13, 2016·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Marco Fioroni, Nathan J DeYonker
Jun 8, 2018·Physical Chemistry Chemical Physics : PCCP·Johannes LangGereon Niedner-Schatteburg
Feb 26, 2009·Mass Spectrometry Reviews·Nick C Polfer, Jos Oomens
Jul 28, 2011·Chemical Society Reviews·Jana Roithová
Apr 25, 2013·Physical Chemistry Chemical Physics : PCCP·Yevgeniy NosenkoGereon Niedner-Schatteburg
Jan 19, 2011·Physical Chemistry Chemical Physics : PCCP·Aude SimonFernand Spiegelman
Mar 2, 2013·Physical Chemistry Chemical Physics : PCCP·Robert J NieckarzRenato Zenobi
Feb 19, 2021·The European Physical Journal. D, Atomic, Molecular, and Optical Physics·Léo DontotMathias Rapacioli
Sep 22, 2020·The Journal of Physical Chemistry. a·Alexandra TsybizovaPeter Chen
Dec 4, 2009·Journal of the American Chemical Society·Jana Roithová, Petr Milko
May 9, 2009·The Journal of Physical Chemistry. a·Israel ValenciaMiguel Castro
Sep 3, 2010·Inorganic Chemistry·Lucie DucháckováJana Roithová
Apr 16, 2013·The Journal of Physical Chemistry. a·Pascal ParneixFlorent Calvo

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